2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C68H77FN12O7S2 — CID 170569038

About 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 170569038) has the molecular formula C68H77FN12O7S2 and a molecular weight of 1257.57 g/mol. Its IUPAC name is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 170569038
• Molecular Formula: C68H77FN12O7S2
• Molecular Weight: 1257.57 g/mol
• Exact Mass: 1256.55
• IUPAC Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(CC(=O)NCCNC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C68H77FN12O7S2/c1-38-58(89-37-72-38)45-15-13-44(14-16-45)52(74-61(85)53-28-46(82)34-80(53)63(87)59(66(3,4)5)77-64(88)68(69)20-21-68)29-56(83)70-22-23-71-62(86)57-47(49-33-73-81(39(49)2)36-67-30-40-25-41(31-67)27-42(26-40)32-67)17-18-55(76-57)79-24-19-43-9-8-10-48(50(43)35-79)60(84)78-65-75-51-11-6-7-12-54(51)90-65/h6-18,33,37,40-42,46,52-53,59,82H,19-32,34-36H2,1-5H3,(H,70,83)(H,71,86)(H,74,85)(H,77,88)(H,75,78,84)
• InChIKey: NJZWABQYQFTOSN-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 245.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1257.57
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 170569038) is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1ncsc1-c1ccc(C(CC(=O)NCCNC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is NJZWABQYQFTOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H77FN12O7S2/c1-38-58(89-37-72-38)45-15-13-44(14-16-45)52(74-61(85)53-28-46(82)34-80(53)63(87)59(66(3,4)5)77-64(88)68(69)20-21-68)29-56(83)70-22-23-71-62(86)57-47(49-33-73-81(39(49)2)36-67-30-40-25-41(31-67)27-42(26-40)32-67)17-18-55(76-57)79-24-19-43-9-8-10-48(50(43)35-79)60(84)78-65-75-51-11-6-7-12-54(51)90-65/h6-18,33,37,40-42,46,52-53,59,82H,19-32,34-36H2,1-5H3,(H,70,83)(H,71,86)(H,74,85)(H,77,88)(H,75,78,84).

What are the key properties of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1257.57 g/mol, XLogP of 9.41, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[2-[[3-[[1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 170569038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).